(2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide

C21H26N4O3S — CID 129323561

IUPAC(2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide
SMILESCOCCn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@H](C)c2nc3ccccc3s2)cn1
InChIInChI=1S/C21H26N4O3S/c1-14(21-24-17-5-3-4-6-18(17)29-21)11-22-20(26)16-7-9-28-19(16)15-12-23-25(13-15)8-10-27-2/h3-6,12-14,16,19H,7-11H2,1-2H3,(H,22,26)/t14-,16-,19+/m0/s1
InChIKeyBYPJANUNJQBYOM-URLQWDBASA-N
MW414.53 g/mol
LogP3.14
Rot. Bonds8

About (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide

(2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide (PubChem CID 129323561) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide
PubChem CID129323561
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide
SMILESCOCCn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@H](C)c2nc3ccccc3s2)cn1
InChIInChI=1S/C21H26N4O3S/c1-14(21-24-17-5-3-4-6-18(17)29-21)11-22-20(26)16-7-9-28-19(16)15-12-23-25(13-15)8-10-27-2/h3-6,12-14,16,19H,7-11H2,1-2H3,(H,22,26)/t14-,16-,19+/m0/s1
InChIKeyBYPJANUNJQBYOM-URLQWDBASA-N
XLogP3.14
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[(6-methoxy-3-pyridinyl)methyl]oxolane-3-carboxamide
CID 128965082
(2S,3S)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]oxolane-3-carboxamide
CID 128995423
(2S,3S)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methyl-N-(2-phenylethyl)oxolane-3-carboxamide
CID 128970695
(2S,3S)-N-(2-acetamidoethyl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methyloxolane-3-carboxamide
CID 138002359
(1S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019867
(1R)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 97019865
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 129005643
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
CID 94375513
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)oxolane-3-carboxamide
CID 128995570
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 94375623

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide (CID 129323561) is (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide is COCCn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@H](C)c2nc3ccccc3s2)cn1.
What is the InChIKey of (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide?
The InChIKey is BYPJANUNJQBYOM-URLQWDBASA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14(21-24-17-5-3-4-6-18(17)29-21)11-22-20(26)16-7-9-28-19(16)15-12-23-25(13-15)8-10-27-2/h3-6,12-14,16,19H,7-11H2,1-2H3,(H,22,26)/t14-,16-,19+/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide?
(2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]oxolane-3-carboxamide is sourced from PubChem (CID 129323561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).